data_EJT # _chem_comp.id EJT _chem_comp.name "1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)-CARBOMYL 5-METHYAZIDO-BENZENE" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H41 N5 O14" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 659.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EJT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1QGL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal EJT C1 C1 C 0 1 N N S 13.675 55.728 63.274 -6.278 -0.263 1.367 C1 EJT 1 EJT O1 O1 O 0 1 N N N 13.370 57.075 63.250 -4.894 -0.117 1.045 O1 EJT 2 EJT C2 C2 C 0 1 N N S 14.572 55.407 62.109 -6.582 -1.737 1.646 C2 EJT 3 EJT O2 O2 O 0 1 N N N 14.888 54.037 62.163 -7.972 -1.891 1.941 O2 EJT 4 EJT C3 C3 C 0 1 N N S 13.835 55.708 60.807 -6.225 -2.563 0.405 C3 EJT 5 EJT O3 O3 O 0 1 N N N 14.650 55.361 59.701 -6.640 -3.917 0.595 O3 EJT 6 EJT C4 C4 C 0 1 N N S 12.531 54.913 60.757 -6.948 -1.965 -0.807 C4 EJT 7 EJT O4 O4 O 0 1 N N N 11.802 55.234 59.584 -6.516 -2.627 -1.997 O4 EJT 8 EJT C5 C5 C 0 1 N N R 11.696 55.248 61.987 -6.615 -0.474 -0.900 C5 EJT 9 EJT O5 O5 O 0 1 N N N 12.455 54.964 63.182 -7.071 0.196 0.274 O5 EJT 10 EJT C6 C6 C 0 1 N N N 10.450 54.405 62.047 -7.305 0.125 -2.128 C6 EJT 11 EJT O6 O6 O 0 1 N N N 10.776 53.025 62.107 -6.900 1.486 -2.284 O6 EJT 12 EJT CX1 CX1 C 0 1 N N S 15.787 55.491 76.337 4.264 -4.492 -1.311 CX1 EJT 13 EJT OX1 OX1 O 0 1 N N N 16.081 56.818 76.056 3.350 -3.425 -1.050 OX1 EJT 14 EJT CX2 CX2 C 0 1 N N S 15.921 55.231 77.823 3.489 -5.805 -1.442 CX2 EJT 15 EJT OX2 OX2 O 0 1 N N N 15.676 53.856 78.059 4.401 -6.880 -1.673 OX2 EJT 16 EJT CX3 CX3 C 0 1 N N S 17.347 55.570 78.264 2.714 -6.060 -0.145 CX3 EJT 17 EJT OX3 OX3 O 0 1 N N N 17.505 55.287 79.642 2.105 -7.352 -0.193 OX3 EJT 18 EJT CX4 CX4 C 0 1 N N S 18.352 54.751 77.463 3.695 -5.997 1.031 CX4 EJT 19 EJT OX4 OX4 O 0 1 N N N 19.662 55.177 77.797 2.974 -6.085 2.262 OX4 EJT 20 EJT CX5 CX5 C 0 1 N N R 18.106 54.958 75.964 4.455 -4.670 0.976 CX5 EJT 21 EJT OX5 OX5 O 0 1 N N N 16.727 54.663 75.633 5.199 -4.589 -0.238 OX5 EJT 22 EJT CX6 CX6 C 0 1 N N N 18.969 54.055 75.108 5.413 -4.584 2.166 CX6 EJT 23 EJT OX6 OX6 O 0 1 N N N 18.463 52.733 75.119 6.033 -3.297 2.187 OX6 EJT 24 EJT CB CB C 0 1 N N N 9.974 57.871 72.167 2.868 7.608 -0.485 CB EJT 25 EJT NZ NZ N 0 1 N N N 9.526 56.566 71.771 3.364 8.008 0.834 NZ EJT 26 EJT NZ2 NZ2 N 1 1 N N N 9.159 55.460 71.409 4.444 8.289 0.967 NZ2 EJT 27 EJT NZ3 NZ3 N -1 1 N N N 8.830 54.431 71.069 5.524 8.571 1.101 NZ3 EJT 28 EJT CF CF C 0 1 Y N N 11.014 58.306 71.191 2.324 6.205 -0.413 CF EJT 29 EJT CD1 CD1 C 0 1 Y N N 10.652 58.547 69.885 0.994 5.999 -0.106 CD1 EJT 30 EJT CE1 CE1 C 0 1 Y N N 11.594 58.815 68.924 0.482 4.700 -0.037 CE1 EJT 31 EJT CD2 CD2 C 0 1 Y N N 12.378 58.354 71.516 3.157 5.130 -0.654 CD2 EJT 32 EJT CE2 CE2 C 0 1 Y N N 13.314 58.635 70.530 2.659 3.827 -0.589 CE2 EJT 33 EJT CZ CZ C 0 1 Y N N 12.941 58.865 69.215 1.319 3.612 -0.273 CZ EJT 34 EJT C C C 0 1 N N N 10.973 58.968 67.568 -0.942 4.482 0.293 C EJT 35 EJT O O O 0 1 N N N 9.754 58.849 67.429 -1.670 5.432 0.504 O EJT 36 EJT N N N 0 1 N N N 11.772 59.219 66.547 -1.434 3.229 0.359 N EJT 37 EJT CG CG C 0 1 N N N 11.258 59.377 65.203 -2.846 3.012 0.685 CG EJT 38 EJT CD CD C 0 1 N N N 12.233 58.931 64.169 -3.142 1.511 0.695 CD EJT 39 EJT CE CE C 0 1 N N N 12.518 57.467 64.298 -4.617 1.285 1.035 CE EJT 40 EJT CX CX C 0 1 N N N 14.727 58.787 71.036 3.553 2.678 -0.849 CX EJT 41 EJT OX OX O 0 1 N N N 15.642 59.023 70.249 4.723 2.867 -1.119 OX EJT 42 EJT NX NX N 0 1 N N N 14.947 58.657 72.335 3.070 1.421 -0.785 NX EJT 43 EJT CXG CXG C 0 1 N N N 16.266 58.839 72.937 3.956 0.283 -1.042 CXG EJT 44 EJT CXD CXD C 0 1 N N N 16.287 58.566 74.427 3.165 -1.019 -0.908 CXD EJT 45 EJT CXE CXE C 0 1 N N N 15.905 57.137 74.694 4.090 -2.208 -1.176 CXE EJT 46 EJT HC1 HC1 H 0 1 N N N 14.197 55.470 64.224 -6.507 0.328 2.254 HC1 EJT 47 EJT HC2 HC2 H 0 1 N N N 15.502 56.020 62.153 -5.989 -2.077 2.494 HC2 EJT 48 EJT HO2 HO2 H 0 1 N N N 15.454 53.834 61.427 -8.153 -1.350 2.722 HO2 EJT 49 EJT HC3 HC3 H 0 1 N N N 13.603 56.797 60.761 -5.147 -2.530 0.242 HC3 EJT 50 EJT HO3 HO3 H 0 1 N N N 14.191 55.548 58.890 -6.170 -4.247 1.373 HO3 EJT 51 EJT HC4 HC4 H 0 1 N N N 12.766 53.823 60.742 -8.024 -2.093 -0.689 HC4 EJT 52 EJT HO4 HO4 H 0 1 N N N 10.991 54.739 59.552 -6.737 -3.562 -1.893 HO4 EJT 53 EJT HC5 HC5 H 0 1 N N N 11.424 56.327 61.920 -5.536 -0.349 -0.993 HC5 EJT 54 EJT HC61 1HC6 H 0 0 N N N 9.786 54.708 62.890 -8.386 0.080 -1.995 HC61 EJT 55 EJT HC62 2HC6 H 0 0 N N N 9.759 54.629 61.200 -7.024 -0.442 -3.015 HC62 EJT 56 EJT HO6 HO6 H 0 1 N N N 9.989 52.493 62.144 -7.356 1.825 -3.067 HO6 EJT 57 EJT HCX1 HCX1 H 0 0 N N N 14.742 55.263 76.020 4.798 -4.293 -2.240 HCX1 EJT 58 EJT HCX2 HCX2 H 0 0 N N N 15.195 55.856 78.393 2.790 -5.733 -2.275 HCX2 EJT 59 EJT HOX2 HOX2 H 0 0 N N N 15.760 53.692 78.991 4.866 -6.679 -2.497 HOX2 EJT 60 EJT HCX3 HCX3 H 0 0 N N N 17.528 56.655 78.083 1.945 -5.298 -0.022 HCX3 EJT 61 EJT HOX3 HOX3 H 0 0 N N N 18.390 55.497 79.915 1.498 -7.347 -0.945 HOX3 EJT 62 EJT HCX4 HCX4 H 0 0 N N N 18.236 53.668 77.703 4.401 -6.825 0.962 HCX4 EJT 63 EJT HOX4 HOX4 H 0 0 N N N 20.288 54.666 77.297 2.511 -6.934 2.255 HOX4 EJT 64 EJT HCX5 HCX5 H 0 0 N N N 18.358 56.023 75.754 3.745 -3.844 1.022 HCX5 EJT 65 EJT HX61 1HX6 H 0 0 N N N 19.080 54.448 74.070 4.857 -4.735 3.092 HX61 EJT 66 EJT HX62 2HX6 H 0 0 N N N 20.040 54.092 75.414 6.178 -5.355 2.073 HX62 EJT 67 EJT HOX6 HOX6 H 0 0 N N N 19.004 52.166 74.582 6.627 -3.285 2.950 HOX6 EJT 68 EJT HCB1 1HCB H 0 0 N N N 9.140 58.604 72.268 3.685 7.644 -1.206 HCB1 EJT 69 EJT HCB2 2HCB H 0 0 N N N 10.328 57.906 73.223 2.077 8.289 -0.798 HCB2 EJT 70 EJT HCD1 HCD1 H 0 0 N N N 9.585 58.524 69.602 0.347 6.843 0.082 HCD1 EJT 71 EJT HCD2 HCD2 H 0 0 N N N 12.715 58.170 72.549 4.197 5.298 -0.894 HCD2 EJT 72 EJT HCZ HCZ H 0 1 N N N 13.686 59.079 68.431 0.929 2.606 -0.222 HCZ EJT 73 EJT HN HN H 0 1 N N N 12.760 59.289 66.790 -0.853 2.470 0.190 HN EJT 74 EJT HCG1 1HCG H 0 0 N N N 10.278 58.858 65.083 -3.471 3.501 -0.062 HCG1 EJT 75 EJT HCG2 2HCG H 0 0 N N N 10.927 60.425 65.019 -3.060 3.431 1.668 HCG2 EJT 76 EJT HCDA 1HCD H 0 0 N N N 11.892 59.194 63.140 -2.517 1.022 1.442 HCDA EJT 77 EJT HCDB 2HCD H 0 0 N N N 13.168 59.536 64.197 -2.928 1.092 -0.288 HCDB EJT 78 EJT HCE1 1HCE H 0 0 N N N 11.587 56.854 64.341 -5.241 1.773 0.288 HCE1 EJT 79 EJT HCE2 2HCE H 0 0 N N N 12.926 57.199 65.300 -4.831 1.704 2.019 HCE2 EJT 80 EJT HNX HNX H 0 1 N N N 14.109 58.419 72.866 2.137 1.271 -0.570 HNX EJT 81 EJT HXG1 1HXG H 0 0 N N N 17.030 58.221 72.410 4.362 0.359 -2.051 HXG1 EJT 82 EJT HXG2 2HXG H 0 0 N N N 16.666 59.855 72.714 4.773 0.288 -0.321 HXG2 EJT 83 EJT HXD1 1HXD H 0 0 N N N 17.268 58.828 74.886 2.759 -1.095 0.101 HXD1 EJT 84 EJT HXD2 2HXD H 0 0 N N N 15.645 59.282 74.992 2.348 -1.024 -1.629 HXD2 EJT 85 EJT HXE1 1HXE H 0 0 N N N 16.457 56.431 74.030 4.495 -2.132 -2.185 HXE1 EJT 86 EJT HXE2 2HXE H 0 0 N N N 14.868 56.915 74.349 4.907 -2.203 -0.455 HXE2 EJT 87 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal EJT C1 O1 SING N N 1 EJT C1 C2 SING N N 2 EJT C1 O5 SING N N 3 EJT C1 HC1 SING N N 4 EJT O1 CE SING N N 5 EJT C2 O2 SING N N 6 EJT C2 C3 SING N N 7 EJT C2 HC2 SING N N 8 EJT O2 HO2 SING N N 9 EJT C3 O3 SING N N 10 EJT C3 C4 SING N N 11 EJT C3 HC3 SING N N 12 EJT O3 HO3 SING N N 13 EJT C4 O4 SING N N 14 EJT C4 C5 SING N N 15 EJT C4 HC4 SING N N 16 EJT O4 HO4 SING N N 17 EJT C5 O5 SING N N 18 EJT C5 C6 SING N N 19 EJT C5 HC5 SING N N 20 EJT C6 O6 SING N N 21 EJT C6 HC61 SING N N 22 EJT C6 HC62 SING N N 23 EJT O6 HO6 SING N N 24 EJT CX1 OX1 SING N N 25 EJT CX1 CX2 SING N N 26 EJT CX1 OX5 SING N N 27 EJT CX1 HCX1 SING N N 28 EJT OX1 CXE SING N N 29 EJT CX2 OX2 SING N N 30 EJT CX2 CX3 SING N N 31 EJT CX2 HCX2 SING N N 32 EJT OX2 HOX2 SING N N 33 EJT CX3 OX3 SING N N 34 EJT CX3 CX4 SING N N 35 EJT CX3 HCX3 SING N N 36 EJT OX3 HOX3 SING N N 37 EJT CX4 OX4 SING N N 38 EJT CX4 CX5 SING N N 39 EJT CX4 HCX4 SING N N 40 EJT OX4 HOX4 SING N N 41 EJT CX5 OX5 SING N N 42 EJT CX5 CX6 SING N N 43 EJT CX5 HCX5 SING N N 44 EJT CX6 OX6 SING N N 45 EJT CX6 HX61 SING N N 46 EJT CX6 HX62 SING N N 47 EJT OX6 HOX6 SING N N 48 EJT CB NZ SING N N 49 EJT CB CF SING N N 50 EJT CB HCB1 SING N N 51 EJT CB HCB2 SING N N 52 EJT NZ NZ2 DOUB N N 53 EJT NZ2 NZ3 DOUB N N 54 EJT CF CD1 DOUB Y N 55 EJT CF CD2 SING Y N 56 EJT CD1 CE1 SING Y N 57 EJT CD1 HCD1 SING N N 58 EJT CE1 CZ DOUB Y N 59 EJT CE1 C SING N N 60 EJT CD2 CE2 DOUB Y N 61 EJT CD2 HCD2 SING N N 62 EJT CE2 CZ SING Y N 63 EJT CE2 CX SING N N 64 EJT CZ HCZ SING N N 65 EJT C O DOUB N N 66 EJT C N SING N N 67 EJT N CG SING N N 68 EJT N HN SING N N 69 EJT CG CD SING N N 70 EJT CG HCG1 SING N N 71 EJT CG HCG2 SING N N 72 EJT CD CE SING N N 73 EJT CD HCDA SING N N 74 EJT CD HCDB SING N N 75 EJT CE HCE1 SING N N 76 EJT CE HCE2 SING N N 77 EJT CX OX DOUB N N 78 EJT CX NX SING N N 79 EJT NX CXG SING N N 80 EJT NX HNX SING N N 81 EJT CXG CXD SING N N 82 EJT CXG HXG1 SING N N 83 EJT CXG HXG2 SING N N 84 EJT CXD CXE SING N N 85 EJT CXD HXD1 SING N N 86 EJT CXD HXD2 SING N N 87 EJT CXE HXE1 SING N N 88 EJT CXE HXE2 SING N N 89 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor EJT SMILES ACDLabs 10.04 "O=C(NCCCOC1OC(CO)C(O)C(O)C1O)c2cc(cc(c2)C/N=[N+]=[N-])C(=O)NCCCOC3OC(C(O)C(O)C3O)CO" EJT SMILES_CANONICAL CACTVS 3.341 "OC[C@H]1O[C@H](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]1O" EJT SMILES CACTVS 3.341 "OC[CH]1O[CH](OCCCNC(=O)c2cc(CN=[N+]=[N-])cc(c2)C(=O)NCCCO[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]1O" EJT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1C(=O)NCCCO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)NCCCO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CN=[N+]=[N-]" EJT SMILES "OpenEye OEToolkits" 1.5.0 "c1c(cc(cc1C(=O)NCCCOC2C(C(C(C(O2)CO)O)O)O)C(=O)NCCCOC3C(C(C(C(O3)CO)O)O)O)CN=[N+]=[N-]" EJT InChI InChI 1.03 ;InChI=1S/C27H41N5O14/c28-32-31-10-13-7-14(24(41)29-3-1-5-43-26-22(39)20(37)18(35)16(11-33)45-26)9-15(8-13)25(42)30-4-2-6-44-27-23(40)21(38)19(36)17(12-34)46-27/h7-9,16-23,26-27,33-40H,1-6,10-12H2,(H,29,41)(H,30,42)/t16-,17-,18-,19-,20+,21+,22+,23+,26+,27+/m1/s1 ; EJT InChIKey InChI 1.03 GKRIMQPDERYOML-LHMXEDMUSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier EJT "SYSTEMATIC NAME" ACDLabs 10.04 "5-(azidomethyl)-N,N'-bis[3-(alpha-D-mannopyranosyloxy)propyl]benzene-1,3-dicarboxamide" EJT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(azidomethyl)-N,N'-bis[3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]benzene-1,3-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EJT "Create component" 1999-07-08 RCSB EJT "Modify descriptor" 2011-06-04 RCSB #